Comparison of localization and delocalization indices obtained with Hartree-Fock and conventional correlated methods: effect of Coulomb correlation

Atomic populations and localization [lambda(A)] and delocalization [delta(A,B)] indices (LIs and DIs) are calculated for a large set of molecules at the Hartree-Fock (HF), MP2, MP4(SDQ), CISD, and QCISD levels with the 6-311++G(2d,2p) basis set. The HF method and the conventional correlation methods [MP2, MP4(SDQ), CISD, and QCISD] yield distinct sets of LIs and DIs. Yet, within the four conventional correlation methods the differences in atomic populations and LIs and DIs are small. Relative to HF, the conventional correlation methods [MP2, MP4(SDQ), CISD, QCISD] yield virtually the same LIs and DIs for molecules with large charge separations while LIs and DIs that differ significantly from the HF values--the LIs are increased and DIs decreased--are obtained for bonds with no or small charge separations. Such is the case in the archetypal homopolar molecules HC(triple bond)CH, H2C=CH2, CH3-CH3, and "protonated cyclopropane" C(3)H(7) (+), in which case the bonding may be atypical. Relative to HF, the typical effect of the conventional correlation methods is to decrease the DI between atoms.     

Microheterogeneity in aqueous-organic solutions: Heat capacities,volumes and expansibilities of some alcohols,aminoalcohol and tertiary amines in water

The heat capacities per unit volume and the densities of aqueous solutions of 2-propanol, neopentanol, tert-amylalcohol, 2-amino-2-methylpropanol, triethylamine and diethylmethylamine were measured, in many cases as a function of temperature, over the whole mole fraction or solubility range. Apparent and partial molal heat capacities, volumes and expansibilities were derived. The concentration dependence of these functions suggest the existence of transitions in some of these systems, in the water-rich region, qualitatively similar to micellization. The large relaxation contribution observed with some of the thermodynamic functions of hydrophobic alcohols and amines suggests a reinforcement of hydrophobic hydration due to strong hydrogen-bonding interactions of the polar groups with water.     

THE PHOTOTOXICITY OF 2,5-DIPHENYLOXAZOLE (POP) AND 1,4-BIS(5-PHENYLOXAZOL-2-YL)BENZENE (POPOP)

Abstract 2,5-Diphenyloxazole (POP) is widely used for the determination of radioactivity by scintillation counting. It has been found to be phototoxic to the yeasts Saccharomyces cerevisiae and Candida utilis , to the first instar larvae of the mosquito Aedes aegypti , to the crustaceans Daphnia magna and Artemia salida , as well as to the eggs of Drosophila melanogaster . The related molecule 1,4-bis(5-phenyloxazol-2-yl)benzene (POPOP) is also phototoxic, but to a lesser degree. Both POP and POPOP can sensitize the formation of singlet oxygen.     

Planar Chromatographic Study of Flavonoids and Soyasaponins for Validation of Fingerprints of Desmodium adscendens of Different Origin

JPC – Journal of Planar Chromatography – Modern TLC - The flavonoid and triterpenoid soyasaponin content of the aerial parts of Desmodium adscendens from four geographical origins of...